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Fluorine in PDB 2jfl: Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide

Enzymatic activity of Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide

All present enzymatic activity of Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide, PDB code: 2jfl was solved by A.C.W.Pike, P.Rellos, O.Fedorov, T.Keates, E.Salah, P.Savitsky, E.Papagrigoriou, G.Bunkoczi, F.Von Delft, C.H.Arrowsmith, A.Edwards, J.Weigelt, M.Sundstrom, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.20
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.368, 101.368, 177.238, 90.00, 90.00, 120.00
R / Rfree (%) 20.3 / 24.2

Other elements in 2jfl:

The structure of Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide (pdb code 2jfl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide, PDB code: 2jfl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2jfl

Go back to Fluorine Binding Sites List in 2jfl
Fluorine binding site 1 out of 2 in the Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1309

b:56.9
occ:1.00
 FAF A:DKI1309 0.0 56.9 1.0
CAU A:DKI1309 1.3 58.5 1.0
CAI A:DKI1309 2.3 58.9 1.0
CAZ A:DKI1309 2.4 59.0 1.0
NAQ A:DKI1309 2.8 57.7 1.0
CD2 A:LEU162 3.3 51.8 1.0
CAS A:DKI1309 3.5 54.8 1.0
O A:GLY159 3.5 49.6 1.0
CAH A:DKI1309 3.6 58.7 1.0
CAV A:DKI1309 3.6 61.2 1.0
O A:HOH2059 3.7 46.4 1.0
CD1 A:LEU162 3.8 49.9 1.0
CG A:LEU162 3.9 52.1 1.0
CAJ A:DKI1309 4.1 60.1 1.0
SAE A:DKI1309 4.1 51.7 1.0
CB A:ALA172 4.1 53.7 1.0
NBA A:DKI1309 4.2 52.8 1.0
OD1 A:ASN160 4.3 51.3 1.0
CA A:ASN160 4.4 50.8 1.0
NAP A:DKI1309 4.5 52.8 1.0
C A:GLY159 4.6 50.1 1.0
FAG A:DKI1309 4.8 64.2 1.0
CL A:CL1316 4.9 71.5 1.0
C A:ASN160 5.0 51.0 1.0

Fluorine binding site 2 out of 2 in 2jfl

Go back to Fluorine Binding Sites List in 2jfl
Fluorine binding site 2 out of 2 in the Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human STE20-Like Kinase (Diphosphorylated Form) Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1309

b:64.2
occ:1.00
 FAG A:DKI1309 0.0 64.2 1.0
CAV A:DKI1309 1.4 61.2 1.0
CAJ A:DKI1309 2.4 60.1 1.0
CAZ A:DKI1309 2.4 59.0 1.0
NAQ A:DKI1309 2.8 57.7 1.0
CG2 A:VAL48 3.0 53.9 1.0
CG1 A:VAL48 3.1 53.4 1.0
CAS A:DKI1309 3.4 54.8 1.0
CB A:VAL48 3.6 54.9 1.0
CAH A:DKI1309 3.6 58.7 1.0
CAU A:DKI1309 3.6 58.5 1.0
CL A:CL1316 3.7 71.5 1.0
SAE A:DKI1309 3.8 51.7 1.0
CG A:LYS63 3.9 54.7 1.0
CAI A:DKI1309 4.1 58.9 1.0
CD A:LYS63 4.3 55.5 1.0
NBA A:DKI1309 4.5 52.8 1.0
NZ A:LYS63 4.6 57.4 1.0
FAF A:DKI1309 4.8 56.9 1.0
NAP A:DKI1309 4.8 52.8 1.0
CB A:ALA61 4.9 51.9 1.0
CA A:VAL48 5.0 54.7 1.0
O A:HOH2065 5.0 52.0 1.0

Reference:

A.C.W.Pike, P.Rellos, F.H.Niesen, A.Turnbull, A.W.Oliver, S.A.Parker, B.E.Turk, L.H.Pearl, S.Knapp. Activation Segment Dimerization: A Mechanism For Kinase Autophosphorylation of Non-Consensus Sites. Embo J. V. 27 704 2008.
ISSN: ISSN 0261-4189
PubMed: 18239682
DOI: 10.1038/EMBOJ.2008.8
Page generated: Sun Dec 13 11:37:34 2020

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